Details of the Drug

General Information of Drug (ID: DMQ385U)

Drug Name
2,4-Dibenzylamino-6-isopentylpyrimidine
Synonyms CHEMBL494121; 2,4-Dibenzylamino-6-isopentylpyrimidine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 360.5
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H28N4
IUPAC Name
2-N,4-N-dibenzyl-6-(3-methylbutyl)pyrimidine-2,4-diamine
Canonical SMILES
CC(C)CCC1=CC(=NC(=N1)NCC2=CC=CC=C2)NCC3=CC=CC=C3
InChI
InChI=1S/C23H28N4/c1-18(2)13-14-21-15-22(24-16-19-9-5-3-6-10-19)27-23(26-21)25-17-20-11-7-4-8-12-20/h3-12,15,18H,13-14,16-17H2,1-2H3,(H2,24,25,26,27)
InChIKey
HEIDJEFGBUXABK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25128804
TTD ID
D03BOO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Blocking estrogen signaling after the hormone: pyrimidine-core inhibitors of estrogen receptor-coactivator binding. J Med Chem. 2008 Oct 23;51(20):6512-30.